FMO DATABASE

FMODB ID: 1NRZZ

Calculation Name: 3HLK-A-Xray372

Preferred Name: Acyl-coenzyme A thioesterase 2, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HLK

Chain ID: A

ChEMBL ID: CHEMBL2189135

UniProt ID: P49753

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7009161.600549
FMO2-HF: Nuclear repulsion	6850922.201428
FMO2-HF: Total energy	-158239.399121
FMO2-MP2: Total energy	-158701.370998

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:58:ARG)

Summations of interaction energy for fragment #1(A:58:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.176	-5.622	0.197	-1.911	-1.84	-0.004

Interaction energy analysis for fragmet #1(A:58:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.981 / q_NPA : 0.990

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	60	PRO	0	0.005	0.003	3.034	-11.638	-8.162	0.198	-1.908	-1.766	-0.004
4	A	61	ALA	0	-0.001	-0.004	4.986	0.940	1.018	-0.001	-0.003	-0.074	0.000
5	A	62	ARG	1	0.961	0.976	7.244	25.571	25.571	0.000	0.000	0.000	0.000
6	A	63	MET	0	0.006	0.002	10.809	-0.151	-0.151	0.000	0.000	0.000	0.000
7	A	64	ALA	0	0.001	0.001	13.600	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	65	ALA	0	0.014	0.020	16.038	0.367	0.367	0.000	0.000	0.000	0.000
9	A	66	THR	0	-0.020	-0.017	18.947	0.400	0.400	0.000	0.000	0.000	0.000
10	A	67	LEU	0	0.016	0.013	22.106	0.144	0.144	0.000	0.000	0.000	0.000
11	A	68	ILE	0	-0.042	-0.025	24.575	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	69	LEU	0	-0.017	-0.006	28.464	0.119	0.119	0.000	0.000	0.000	0.000
13	A	70	GLU	-1	-0.936	-0.952	32.263	-9.309	-9.309	0.000	0.000	0.000	0.000
14	A	71	PRO	0	0.035	0.004	35.132	0.117	0.117	0.000	0.000	0.000	0.000
15	A	72	ALA	0	0.014	0.007	32.407	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	73	GLY	0	-0.007	-0.013	34.149	-0.116	-0.116	0.000	0.000	0.000	0.000
17	A	74	ARG	1	0.844	0.923	36.934	7.518	7.518	0.000	0.000	0.000	0.000
18	A	75	CYS	0	-0.006	0.015	39.880	0.034	0.034	0.000	0.000	0.000	0.000
19	A	76	CYS	0	-0.026	-0.017	41.849	0.056	0.056	0.000	0.000	0.000	0.000
20	A	77	TRP	0	0.019	-0.003	42.465	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	78	ASP	-1	-0.784	-0.882	45.515	-6.561	-6.561	0.000	0.000	0.000	0.000
22	A	79	GLU	-1	-0.784	-0.870	43.231	-7.176	-7.176	0.000	0.000	0.000	0.000
23	A	80	PRO	0	-0.023	-0.017	41.330	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	81	VAL	0	-0.003	-0.022	35.644	0.011	0.011	0.000	0.000	0.000	0.000
25	A	82	ARG	1	0.844	0.924	32.523	9.095	9.095	0.000	0.000	0.000	0.000
26	A	83	ILE	0	-0.004	-0.014	30.556	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	84	ALA	0	0.016	0.005	28.043	0.005	0.005	0.000	0.000	0.000	0.000
28	A	85	VAL	0	0.013	0.007	22.790	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	86	ARG	1	0.850	0.900	21.254	11.901	11.901	0.000	0.000	0.000	0.000
30	A	87	GLY	0	0.024	0.009	17.545	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	88	LEU	0	-0.018	0.008	17.114	-0.721	-0.721	0.000	0.000	0.000	0.000
32	A	89	ALA	0	-0.009	-0.013	15.825	-0.606	-0.606	0.000	0.000	0.000	0.000
33	A	90	PRO	0	-0.017	-0.027	16.479	0.814	0.814	0.000	0.000	0.000	0.000
34	A	91	GLU	-1	-0.962	-0.973	19.411	-12.954	-12.954	0.000	0.000	0.000	0.000
35	A	92	GLN	0	-0.022	-0.006	18.311	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	93	PRO	0	-0.047	-0.013	21.331	0.522	0.522	0.000	0.000	0.000	0.000
37	A	94	VAL	0	0.021	0.005	22.396	-0.480	-0.480	0.000	0.000	0.000	0.000
38	A	95	THR	0	0.002	-0.026	24.981	0.708	0.708	0.000	0.000	0.000	0.000
39	A	96	LEU	0	-0.016	0.004	27.560	-0.248	-0.248	0.000	0.000	0.000	0.000
40	A	97	ARG	1	0.833	0.870	29.620	10.383	10.383	0.000	0.000	0.000	0.000
41	A	98	ALA	0	0.005	0.016	31.588	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	99	SER	0	0.005	-0.006	33.157	0.267	0.267	0.000	0.000	0.000	0.000
43	A	100	LEU	0	0.009	0.020	35.883	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	101	ARG	1	0.777	0.854	38.832	7.930	7.930	0.000	0.000	0.000	0.000
45	A	102	ASP	-1	-0.739	-0.867	41.415	-6.786	-6.786	0.000	0.000	0.000	0.000
46	A	103	GLU	-1	-0.756	-0.877	45.054	-6.484	-6.484	0.000	0.000	0.000	0.000
47	A	104	LYS	1	0.859	0.926	47.720	6.197	6.197	0.000	0.000	0.000	0.000
48	A	105	GLY	0	0.007	0.017	44.298	0.031	0.031	0.000	0.000	0.000	0.000
49	A	106	ALA	0	-0.018	-0.003	43.864	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	107	LEU	0	-0.032	-0.008	37.515	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	108	PHE	0	-0.011	-0.010	40.935	0.207	0.207	0.000	0.000	0.000	0.000
52	A	109	GLN	0	-0.013	-0.029	34.396	-0.136	-0.136	0.000	0.000	0.000	0.000
53	A	110	ALA	0	0.016	0.034	36.795	0.214	0.214	0.000	0.000	0.000	0.000
54	A	111	HIS	0	0.029	0.010	32.849	-0.387	-0.387	0.000	0.000	0.000	0.000
55	A	112	ALA	0	0.011	0.009	32.685	0.297	0.297	0.000	0.000	0.000	0.000
56	A	113	ARG	1	0.917	0.979	29.692	9.106	9.106	0.000	0.000	0.000	0.000
57	A	114	TYR	0	0.032	0.011	28.456	0.357	0.357	0.000	0.000	0.000	0.000
58	A	115	ARG	1	0.909	0.947	24.153	11.987	11.987	0.000	0.000	0.000	0.000
59	A	116	ALA	0	-0.004	0.020	22.437	0.338	0.338	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.699	-0.848	23.748	-12.229	-12.229	0.000	0.000	0.000	0.000
61	A	118	THR	0	0.022	-0.014	21.855	-0.564	-0.564	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.036	-0.016	20.076	-0.611	-0.611	0.000	0.000	0.000	0.000
63	A	120	GLY	0	-0.022	0.011	19.228	-0.650	-0.650	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.849	-0.893	20.245	-11.783	-11.783	0.000	0.000	0.000	0.000
65	A	122	LEU	0	-0.006	-0.006	23.565	0.158	0.158	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.756	-0.868	26.596	-9.777	-9.777	0.000	0.000	0.000	0.000
67	A	124	LEU	0	0.017	0.004	29.870	0.133	0.133	0.000	0.000	0.000	0.000
68	A	125	GLU	-1	-0.877	-0.935	33.045	-8.165	-8.165	0.000	0.000	0.000	0.000
69	A	126	ARG	1	0.702	0.830	26.784	10.983	10.983	0.000	0.000	0.000	0.000
70	A	127	ALA	0	-0.014	-0.002	30.233	0.005	0.005	0.000	0.000	0.000	0.000
71	A	128	PRO	0	-0.021	-0.015	32.346	0.104	0.104	0.000	0.000	0.000	0.000
72	A	129	ALA	0	-0.009	0.004	33.193	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	130	LEU	0	-0.023	-0.025	29.986	0.263	0.263	0.000	0.000	0.000	0.000
74	A	131	GLY	0	0.018	0.008	34.154	0.186	0.186	0.000	0.000	0.000	0.000
75	A	132	GLY	0	-0.029	-0.020	34.404	-0.346	-0.346	0.000	0.000	0.000	0.000
76	A	133	SER	0	-0.010	0.003	36.441	0.104	0.104	0.000	0.000	0.000	0.000
77	A	134	PHE	0	-0.006	0.004	35.662	0.272	0.272	0.000	0.000	0.000	0.000
78	A	135	ALA	0	0.000	-0.007	37.683	-0.221	-0.221	0.000	0.000	0.000	0.000
79	A	136	GLY	0	0.019	0.016	37.712	0.233	0.233	0.000	0.000	0.000	0.000
80	A	137	LEU	0	-0.018	-0.010	35.700	-0.194	-0.194	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.763	-0.861	37.408	-7.262	-7.262	0.000	0.000	0.000	0.000
82	A	139	PRO	0	0.016	0.011	36.244	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	140	MET	0	0.019	0.033	36.915	-0.167	-0.167	0.000	0.000	0.000	0.000
84	A	141	GLY	0	0.045	0.028	38.782	0.151	0.151	0.000	0.000	0.000	0.000
85	A	142	LEU	0	-0.040	-0.035	32.796	0.079	0.079	0.000	0.000	0.000	0.000
86	A	143	LEU	0	-0.028	-0.014	37.361	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	144	TRP	0	-0.023	-0.043	40.607	0.172	0.172	0.000	0.000	0.000	0.000
88	A	145	ALA	0	-0.030	-0.008	40.207	0.180	0.180	0.000	0.000	0.000	0.000
89	A	146	LEU	0	-0.072	-0.020	38.828	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	147	GLU	-1	-0.913	-0.961	41.468	-6.932	-6.932	0.000	0.000	0.000	0.000
91	A	148	PRO	0	-0.059	-0.028	42.092	-0.172	-0.172	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.803	-0.892	40.793	-7.637	-7.637	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.928	0.963	42.775	6.732	6.732	0.000	0.000	0.000	0.000
94	A	151	PRO	0	0.077	0.033	46.463	0.038	0.038	0.000	0.000	0.000	0.000
95	A	152	LEU	0	-0.040	-0.027	49.132	0.073	0.073	0.000	0.000	0.000	0.000
96	A	153	VAL	0	-0.006	0.008	48.078	0.120	0.120	0.000	0.000	0.000	0.000
97	A	154	ARG	1	0.905	0.947	50.180	5.845	5.845	0.000	0.000	0.000	0.000
98	A	155	LEU	0	0.008	0.015	45.351	0.009	0.009	0.000	0.000	0.000	0.000
99	A	156	VAL	0	-0.070	-0.042	48.992	0.182	0.182	0.000	0.000	0.000	0.000
100	A	157	LYS	1	0.840	0.918	46.611	6.636	6.636	0.000	0.000	0.000	0.000
101	A	158	ARG	1	0.809	0.903	50.030	6.147	6.147	0.000	0.000	0.000	0.000
102	A	159	ASP	-1	-0.760	-0.844	50.510	-6.074	-6.074	0.000	0.000	0.000	0.000
103	A	160	VAL	0	0.003	-0.012	49.914	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	161	ARG	1	0.808	0.878	49.778	5.957	5.957	0.000	0.000	0.000	0.000
105	A	162	THR	0	-0.017	0.004	45.734	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	163	PRO	0	-0.014	-0.005	41.767	0.117	0.117	0.000	0.000	0.000	0.000
107	A	164	LEU	0	-0.017	0.006	42.686	0.098	0.098	0.000	0.000	0.000	0.000
108	A	165	ALA	0	-0.004	-0.009	37.506	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	166	VAL	0	0.006	0.004	35.378	0.073	0.073	0.000	0.000	0.000	0.000
110	A	167	GLU	-1	-0.804	-0.887	32.297	-9.540	-9.540	0.000	0.000	0.000	0.000
111	A	168	LEU	0	-0.022	-0.015	30.713	0.149	0.149	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.776	-0.856	27.638	-10.680	-10.680	0.000	0.000	0.000	0.000
113	A	170	VAL	0	0.027	0.008	23.548	0.250	0.250	0.000	0.000	0.000	0.000
114	A	171	LEU	0	0.006	0.000	23.753	-0.590	-0.590	0.000	0.000	0.000	0.000
115	A	172	ASP	-1	-0.839	-0.932	18.783	-15.675	-15.675	0.000	0.000	0.000	0.000
116	A	173	GLY	0	0.037	0.035	22.349	0.389	0.389	0.000	0.000	0.000	0.000
117	A	174	HIS	0	-0.146	-0.092	23.984	0.423	0.423	0.000	0.000	0.000	0.000
118	A	175	ASP	-1	-0.862	-0.928	25.506	-11.575	-11.575	0.000	0.000	0.000	0.000
119	A	176	PRO	0	-0.051	-0.020	28.510	0.065	0.065	0.000	0.000	0.000	0.000
120	A	177	ASP	-1	-0.919	-0.960	28.724	-10.391	-10.391	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.045	-0.014	27.094	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	179	GLY	0	0.077	0.037	23.045	-0.203	-0.203	0.000	0.000	0.000	0.000
123	A	180	ARG	1	0.847	0.917	15.358	17.521	17.521	0.000	0.000	0.000	0.000
124	A	181	LEU	0	0.032	0.020	21.586	0.017	0.017	0.000	0.000	0.000	0.000
125	A	182	LEU	0	-0.070	-0.022	18.119	-0.922	-0.922	0.000	0.000	0.000	0.000
126	A	183	CYS	0	-0.055	-0.018	19.950	-0.386	-0.386	0.000	0.000	0.000	0.000
127	A	184	GLN	0	0.047	0.007	22.686	0.146	0.146	0.000	0.000	0.000	0.000
128	A	185	THR	0	-0.014	-0.006	26.258	-0.157	-0.157	0.000	0.000	0.000	0.000
129	A	186	ARG	1	0.833	0.903	29.047	8.944	8.944	0.000	0.000	0.000	0.000
130	A	187	HIS	0	0.037	0.022	32.803	0.171	0.171	0.000	0.000	0.000	0.000
131	A	188	GLU	-1	-0.838	-0.893	35.481	-7.985	-7.985	0.000	0.000	0.000	0.000
132	A	189	ARG	1	0.805	0.892	38.829	7.676	7.676	0.000	0.000	0.000	0.000
133	A	190	TYR	0	-0.012	-0.052	40.368	0.165	0.165	0.000	0.000	0.000	0.000
134	A	191	PHE	0	0.066	0.013	44.941	0.064	0.064	0.000	0.000	0.000	0.000
135	A	192	LEU	0	-0.009	0.021	48.424	0.164	0.164	0.000	0.000	0.000	0.000
136	A	193	PRO	0	0.006	0.011	48.411	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	194	PRO	0	-0.004	-0.006	46.715	0.078	0.078	0.000	0.000	0.000	0.000
138	A	195	GLY	0	0.020	0.008	48.750	0.068	0.068	0.000	0.000	0.000	0.000
139	A	196	VAL	0	-0.078	-0.027	51.972	0.130	0.130	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.748	0.846	53.895	5.250	5.250	0.000	0.000	0.000	0.000
141	A	198	ARG	1	0.824	0.865	55.238	5.605	5.605	0.000	0.000	0.000	0.000
142	A	199	GLU	-1	-0.848	-0.929	57.908	-5.323	-5.323	0.000	0.000	0.000	0.000
143	A	200	PRO	0	-0.066	-0.042	60.367	0.046	0.046	0.000	0.000	0.000	0.000
144	A	201	VAL	0	-0.008	-0.001	62.975	0.069	0.069	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.800	0.848	62.789	4.995	4.995	0.000	0.000	0.000	0.000
146	A	203	VAL	0	0.055	0.040	69.184	0.047	0.047	0.000	0.000	0.000	0.000
147	A	204	GLY	0	0.028	0.014	72.332	0.001	0.001	0.000	0.000	0.000	0.000
148	A	205	ARG	1	0.874	0.928	74.429	4.162	4.162	0.000	0.000	0.000	0.000
149	A	206	VAL	0	0.007	0.022	69.454	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	207	ARG	1	0.793	0.874	67.112	4.545	4.545	0.000	0.000	0.000	0.000
151	A	208	GLY	0	0.039	0.002	64.306	0.000	0.000	0.000	0.000	0.000	0.000
152	A	209	THR	0	-0.064	-0.038	58.931	0.028	0.028	0.000	0.000	0.000	0.000
153	A	210	LEU	0	-0.025	0.005	61.906	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	211	PHE	0	-0.024	-0.007	55.239	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	212	LEU	0	0.030	0.007	58.395	0.090	0.090	0.000	0.000	0.000	0.000
156	A	213	PRO	0	0.015	0.020	56.147	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	214	PRO	0	0.013	0.013	53.214	0.072	0.072	0.000	0.000	0.000	0.000
158	A	215	GLU	-1	-0.906	-0.926	56.171	-5.174	-5.174	0.000	0.000	0.000	0.000
159	A	216	PRO	0	-0.046	-0.027	57.893	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	217	GLY	0	0.059	0.039	61.144	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	218	PRO	0	-0.067	-0.044	63.518	0.035	0.035	0.000	0.000	0.000	0.000
162	A	219	PHE	0	0.019	-0.005	60.016	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	220	PRO	0	-0.031	-0.001	62.405	0.100	0.100	0.000	0.000	0.000	0.000
164	A	221	GLY	0	0.052	0.030	63.738	-0.078	-0.078	0.000	0.000	0.000	0.000
165	A	222	ILE	0	-0.012	-0.009	61.556	0.061	0.061	0.000	0.000	0.000	0.000
166	A	223	VAL	0	0.002	0.010	64.810	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	224	ASP	-1	-0.814	-0.879	59.771	-5.395	-5.395	0.000	0.000	0.000	0.000
168	A	225	MET	0	0.007	0.001	63.172	0.045	0.045	0.000	0.000	0.000	0.000
169	A	226	PHE	0	0.075	0.021	56.739	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	227	GLY	0	0.011	0.015	62.235	0.102	0.102	0.000	0.000	0.000	0.000
171	A	228	THR	0	-0.013	-0.006	64.063	0.022	0.022	0.000	0.000	0.000	0.000
172	A	229	GLY	0	0.016	-0.001	62.503	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	230	GLY	0	-0.032	0.005	63.502	0.011	0.011	0.000	0.000	0.000	0.000
174	A	231	GLY	0	-0.040	-0.022	61.411	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	232	LEU	0	0.003	-0.008	60.192	0.074	0.074	0.000	0.000	0.000	0.000
176	A	233	LEU	0	-0.042	-0.018	56.467	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	234	GLU	-1	-0.731	-0.835	55.817	-5.607	-5.607	0.000	0.000	0.000	0.000
178	A	235	TYR	0	-0.073	-0.059	51.750	0.008	0.008	0.000	0.000	0.000	0.000
179	A	236	ARG	1	0.837	0.891	52.915	5.344	5.344	0.000	0.000	0.000	0.000
180	A	237	ALA	0	0.019	0.003	55.314	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	238	SER	0	-0.002	-0.013	52.314	0.029	0.029	0.000	0.000	0.000	0.000
182	A	239	LEU	0	-0.003	-0.009	48.742	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	240	LEU	0	0.001	-0.005	52.576	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	241	ALA	0	0.042	0.020	55.693	0.033	0.033	0.000	0.000	0.000	0.000
185	A	242	GLY	0	0.003	-0.011	52.288	0.018	0.018	0.000	0.000	0.000	0.000
186	A	243	LYS	1	0.758	0.888	49.561	6.275	6.275	0.000	0.000	0.000	0.000
187	A	244	GLY	0	-0.006	0.011	54.861	0.064	0.064	0.000	0.000	0.000	0.000
188	A	245	PHE	0	-0.023	-0.024	57.818	0.122	0.122	0.000	0.000	0.000	0.000
189	A	246	ALA	0	0.052	0.036	59.526	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	247	VAL	0	-0.043	-0.026	59.179	0.058	0.058	0.000	0.000	0.000	0.000
191	A	248	MET	0	0.008	0.012	61.364	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	249	ALA	0	0.011	0.018	60.139	0.034	0.034	0.000	0.000	0.000	0.000
193	A	250	LEU	0	-0.027	-0.016	62.295	0.038	0.038	0.000	0.000	0.000	0.000
194	A	251	ALA	0	0.036	0.026	64.605	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	252	TYR	0	-0.024	-0.043	66.024	0.109	0.109	0.000	0.000	0.000	0.000
196	A	253	TYR	0	-0.006	-0.004	67.324	0.055	0.055	0.000	0.000	0.000	0.000
197	A	254	ASN	0	-0.054	-0.032	65.063	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	255	TYR	0	0.028	-0.002	61.654	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	256	GLU	-1	-0.769	-0.831	64.353	-4.904	-4.904	0.000	0.000	0.000	0.000
200	A	257	ASP	-1	-0.862	-0.925	67.304	-4.513	-4.513	0.000	0.000	0.000	0.000
201	A	258	LEU	0	-0.019	0.023	68.444	0.078	0.078	0.000	0.000	0.000	0.000
202	A	259	PRO	0	0.009	-0.005	71.469	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	260	LYS	1	0.926	0.956	68.817	4.566	4.566	0.000	0.000	0.000	0.000
204	A	261	THR	0	-0.040	-0.025	70.190	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	262	MET	0	0.000	0.001	70.804	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	263	GLU	-1	-0.809	-0.891	73.484	-4.278	-4.278	0.000	0.000	0.000	0.000
207	A	264	THR	0	-0.092	-0.054	76.715	0.090	0.090	0.000	0.000	0.000	0.000
208	A	265	LEU	0	-0.007	0.022	72.155	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	266	HIS	0	0.019	-0.008	76.459	0.075	0.075	0.000	0.000	0.000	0.000
210	A	267	LEU	0	0.041	0.010	75.496	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	268	GLU	-1	-0.756	-0.876	77.088	-4.015	-4.015	0.000	0.000	0.000	0.000
212	A	269	TYR	0	-0.071	-0.032	69.429	0.005	0.005	0.000	0.000	0.000	0.000
213	A	270	PHE	0	0.039	-0.001	70.081	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	271	GLU	-1	-0.790	-0.860	73.776	-4.038	-4.038	0.000	0.000	0.000	0.000
215	A	272	GLU	-1	-0.833	-0.908	75.535	-4.215	-4.215	0.000	0.000	0.000	0.000
216	A	273	ALA	0	0.009	-0.001	70.284	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	274	MET	0	-0.027	-0.004	71.216	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	275	ASN	0	-0.047	-0.039	72.465	0.003	0.003	0.000	0.000	0.000	0.000
219	A	276	TYR	0	0.020	0.009	68.154	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	277	LEU	0	-0.003	-0.001	65.928	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	278	LEU	0	-0.045	-0.031	69.581	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	279	SER	0	-0.062	-0.027	72.034	0.041	0.041	0.000	0.000	0.000	0.000
223	A	280	HIS	0	0.029	0.019	65.163	0.042	0.042	0.000	0.000	0.000	0.000
224	A	281	PRO	0	0.007	-0.004	68.202	0.003	0.003	0.000	0.000	0.000	0.000
225	A	282	GLU	-1	-0.785	-0.864	62.961	-5.103	-5.103	0.000	0.000	0.000	0.000
226	A	283	VAL	0	-0.025	-0.010	65.633	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	284	LYS	1	0.870	0.924	66.957	4.816	4.816	0.000	0.000	0.000	0.000
228	A	285	GLY	0	0.043	0.039	69.170	0.070	0.070	0.000	0.000	0.000	0.000
229	A	286	PRO	0	-0.057	-0.041	71.066	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	287	GLY	0	0.017	-0.007	72.704	0.062	0.062	0.000	0.000	0.000	0.000
231	A	288	VAL	0	-0.025	-0.005	69.088	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	289	GLY	0	-0.004	-0.002	66.630	0.038	0.038	0.000	0.000	0.000	0.000
233	A	290	LEU	0	-0.030	-0.023	66.886	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	291	LEU	0	0.025	0.012	59.159	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	292	GLY	0	0.015	0.002	63.538	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	293	ILE	0	-0.030	-0.004	58.642	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	294	SER	0	0.013	-0.013	62.283	0.021	0.021	0.000	0.000	0.000	0.000
238	A	295	LYS	1	0.836	0.900	64.541	4.535	4.535	0.000	0.000	0.000	0.000
239	A	296	GLY	0	0.074	0.043	65.455	0.073	0.073	0.000	0.000	0.000	0.000
240	A	297	GLY	0	0.016	0.010	66.064	0.029	0.029	0.000	0.000	0.000	0.000
241	A	298	GLU	-1	-0.739	-0.870	66.909	-4.485	-4.485	0.000	0.000	0.000	0.000
242	A	299	LEU	0	-0.010	0.006	69.067	0.090	0.090	0.000	0.000	0.000	0.000
243	A	300	CYS	0	-0.039	0.002	67.502	0.041	0.041	0.000	0.000	0.000	0.000
244	A	301	LEU	0	-0.009	0.000	70.132	0.057	0.057	0.000	0.000	0.000	0.000
245	A	302	SER	0	-0.021	-0.011	72.695	0.089	0.089	0.000	0.000	0.000	0.000
246	A	303	MET	0	-0.025	-0.015	71.366	0.043	0.043	0.000	0.000	0.000	0.000
247	A	304	ALA	0	0.008	-0.005	73.319	0.056	0.056	0.000	0.000	0.000	0.000
248	A	305	SER	0	-0.032	-0.020	75.299	0.049	0.049	0.000	0.000	0.000	0.000
249	A	306	PHE	0	-0.070	-0.041	78.223	0.065	0.065	0.000	0.000	0.000	0.000
250	A	307	LEU	0	-0.017	0.015	75.369	0.042	0.042	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.885	0.924	78.768	3.949	3.949	0.000	0.000	0.000	0.000
252	A	309	GLY	0	0.062	0.031	76.285	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	310	ILE	0	-0.005	0.010	71.724	-0.065	-0.065	0.000	0.000	0.000	0.000
254	A	311	THR	0	-0.007	0.002	70.644	0.067	0.067	0.000	0.000	0.000	0.000
255	A	312	ALA	0	-0.039	-0.025	68.179	0.013	0.013	0.000	0.000	0.000	0.000
256	A	313	ALA	0	0.012	0.011	67.789	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	314	VAL	0	-0.032	-0.006	61.616	0.007	0.007	0.000	0.000	0.000	0.000
258	A	315	VAL	0	-0.028	-0.017	65.031	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	316	ILE	0	0.038	0.016	58.564	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	317	ASN	0	0.009	-0.007	59.832	0.093	0.093	0.000	0.000	0.000	0.000
261	A	318	GLY	0	0.051	0.024	63.518	0.008	0.008	0.000	0.000	0.000	0.000
262	A	319	SER	0	-0.025	-0.029	66.958	0.017	0.017	0.000	0.000	0.000	0.000
263	A	320	VAL	0	0.043	0.011	70.481	0.006	0.006	0.000	0.000	0.000	0.000
264	A	321	ALA	0	-0.017	0.014	73.723	0.077	0.077	0.000	0.000	0.000	0.000
265	A	322	ASN	0	-0.015	-0.028	73.633	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	323	VAL	0	0.006	-0.003	70.133	0.042	0.042	0.000	0.000	0.000	0.000
267	A	324	GLY	0	-0.012	-0.006	71.925	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	325	GLY	0	0.024	0.014	72.873	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	326	THR	0	-0.051	-0.021	75.828	0.020	0.020	0.000	0.000	0.000	0.000
270	A	327	LEU	0	0.015	0.022	75.848	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	328	ARG	1	0.938	0.975	78.964	3.944	3.944	0.000	0.000	0.000	0.000
272	A	329	TYR	0	-0.002	-0.025	80.436	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	330	LYS	1	0.803	0.886	82.542	3.973	3.973	0.000	0.000	0.000	0.000
274	A	331	GLY	0	-0.004	0.014	85.994	0.011	0.011	0.000	0.000	0.000	0.000
275	A	332	GLU	-1	-0.807	-0.865	84.580	-3.795	-3.795	0.000	0.000	0.000	0.000
276	A	333	THR	0	-0.091	-0.082	82.849	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	334	LEU	0	0.006	0.022	78.563	0.024	0.024	0.000	0.000	0.000	0.000
278	A	335	PRO	0	0.013	0.007	80.625	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	336	PRO	0	-0.052	-0.003	76.589	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	337	VAL	0	-0.007	-0.014	74.575	0.051	0.051	0.000	0.000	0.000	0.000
281	A	338	GLY	0	0.004	0.004	76.745	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	339	VAL	0	-0.021	-0.025	72.954	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	340	ASN	0	-0.021	-0.014	74.881	0.026	0.026	0.000	0.000	0.000	0.000
284	A	341	ARG	1	1.013	0.985	69.854	4.464	4.464	0.000	0.000	0.000	0.000
285	A	342	ASN	0	0.005	0.010	72.024	-0.085	-0.085	0.000	0.000	0.000	0.000
286	A	343	ARG	1	0.825	0.905	72.232	4.295	4.295	0.000	0.000	0.000	0.000
287	A	344	ILE	0	-0.045	-0.008	66.548	-0.056	-0.056	0.000	0.000	0.000	0.000
288	A	345	LYS	1	0.838	0.911	65.349	4.852	4.852	0.000	0.000	0.000	0.000
289	A	346	VAL	0	0.001	0.008	62.511	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	347	THR	0	-0.024	0.007	61.167	0.025	0.025	0.000	0.000	0.000	0.000
291	A	348	LYS	1	0.878	0.943	56.982	5.251	5.251	0.000	0.000	0.000	0.000
292	A	349	ASP	-1	-0.810	-0.921	53.942	-5.851	-5.851	0.000	0.000	0.000	0.000
293	A	350	GLY	0	-0.017	-0.007	57.322	0.112	0.112	0.000	0.000	0.000	0.000
294	A	351	TYR	0	-0.029	-0.018	52.777	0.002	0.002	0.000	0.000	0.000	0.000
295	A	352	ALA	0	-0.003	-0.008	59.610	0.062	0.062	0.000	0.000	0.000	0.000
296	A	353	ASP	-1	-0.767	-0.876	61.929	-5.089	-5.089	0.000	0.000	0.000	0.000
297	A	354	ILE	0	0.018	-0.012	63.475	0.098	0.098	0.000	0.000	0.000	0.000
298	A	355	VAL	0	0.012	0.032	64.846	0.090	0.090	0.000	0.000	0.000	0.000
299	A	356	ASP	-1	-0.808	-0.897	66.729	-4.579	-4.579	0.000	0.000	0.000	0.000
300	A	357	VAL	0	-0.018	-0.001	69.112	0.088	0.088	0.000	0.000	0.000	0.000
301	A	358	LEU	0	-0.002	0.006	70.216	0.077	0.077	0.000	0.000	0.000	0.000
302	A	359	ASN	0	-0.062	-0.035	73.285	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	360	SER	0	0.003	-0.015	75.782	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	361	PRO	0	0.002	-0.007	75.980	0.050	0.050	0.000	0.000	0.000	0.000
305	A	362	LEU	0	0.006	0.001	77.912	0.042	0.042	0.000	0.000	0.000	0.000
306	A	363	GLU	-1	-0.873	-0.907	80.564	-3.968	-3.968	0.000	0.000	0.000	0.000
307	A	364	GLY	0	0.035	0.013	83.280	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	365	PRO	0	0.015	-0.015	84.803	0.007	0.007	0.000	0.000	0.000	0.000
309	A	366	ASP	-1	-0.743	-0.849	80.067	-4.049	-4.049	0.000	0.000	0.000	0.000
310	A	367	GLN	0	-0.052	-0.004	81.114	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	368	LYS	1	0.899	0.941	82.989	3.675	3.675	0.000	0.000	0.000	0.000
312	A	369	SER	0	-0.013	-0.017	78.177	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	370	PHE	0	-0.025	-0.015	77.727	-0.059	-0.059	0.000	0.000	0.000	0.000
314	A	371	ILE	0	0.003	0.001	74.273	0.055	0.055	0.000	0.000	0.000	0.000
315	A	372	PRO	0	-0.030	0.007	78.215	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	373	VAL	0	0.037	-0.001	75.036	0.019	0.019	0.000	0.000	0.000	0.000
317	A	374	GLU	-1	-0.820	-0.895	78.181	-3.980	-3.980	0.000	0.000	0.000	0.000
318	A	375	ARG	1	0.752	0.836	81.159	3.919	3.919	0.000	0.000	0.000	0.000
319	A	376	ALA	0	-0.006	0.017	76.428	0.006	0.006	0.000	0.000	0.000	0.000
320	A	377	GLU	-1	-0.783	-0.878	77.968	-3.961	-3.961	0.000	0.000	0.000	0.000
321	A	378	SER	0	-0.001	0.014	71.902	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	379	THR	0	-0.047	-0.008	69.862	0.055	0.055	0.000	0.000	0.000	0.000
323	A	380	PHE	0	0.025	0.005	69.395	-0.026	-0.026	0.000	0.000	0.000	0.000
324	A	381	LEU	0	0.006	0.011	61.963	0.012	0.012	0.000	0.000	0.000	0.000
325	A	382	PHE	0	0.011	-0.001	65.284	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	383	LEU	0	-0.009	-0.001	59.219	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	384	VAL	0	0.013	-0.009	61.803	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	385	GLY	0	0.017	0.010	59.257	-0.067	-0.067	0.000	0.000	0.000	0.000
329	A	386	GLN	0	-0.094	-0.065	59.898	0.003	0.003	0.000	0.000	0.000	0.000
330	A	387	ASP	-1	-0.783	-0.874	57.596	-5.482	-5.482	0.000	0.000	0.000	0.000
331	A	388	ASP	-1	-0.748	-0.851	59.484	-5.208	-5.208	0.000	0.000	0.000	0.000
332	A	389	HIS	1	0.794	0.852	59.209	5.380	5.380	0.000	0.000	0.000	0.000
333	A	390	ASN	0	-0.023	-0.002	62.089	0.022	0.022	0.000	0.000	0.000	0.000
334	A	391	TRP	0	-0.109	-0.051	63.749	0.119	0.119	0.000	0.000	0.000	0.000
335	A	392	LYS	1	0.925	0.965	65.681	4.482	4.482	0.000	0.000	0.000	0.000
336	A	393	SER	0	0.010	-0.016	64.223	0.086	0.086	0.000	0.000	0.000	0.000
337	A	394	GLU	-1	-0.782	-0.864	65.245	-4.915	-4.915	0.000	0.000	0.000	0.000
338	A	395	PHE	0	-0.005	0.006	67.213	0.055	0.055	0.000	0.000	0.000	0.000
339	A	396	TYR	0	0.042	0.008	69.040	0.061	0.061	0.000	0.000	0.000	0.000
340	A	397	ALA	0	0.044	0.027	68.094	0.054	0.054	0.000	0.000	0.000	0.000
341	A	398	ASN	0	-0.038	-0.031	69.590	0.084	0.084	0.000	0.000	0.000	0.000
342	A	399	GLU	-1	-0.794	-0.884	72.569	-4.173	-4.173	0.000	0.000	0.000	0.000
343	A	400	ALA	0	0.005	0.014	72.680	0.068	0.068	0.000	0.000	0.000	0.000
344	A	401	CYS	0	-0.012	0.006	72.771	0.042	0.042	0.000	0.000	0.000	0.000
345	A	402	LYS	1	0.806	0.885	74.781	4.273	4.273	0.000	0.000	0.000	0.000
346	A	403	ARG	1	0.881	0.946	77.988	4.038	4.038	0.000	0.000	0.000	0.000
347	A	404	LEU	0	0.018	0.009	74.687	0.054	0.054	0.000	0.000	0.000	0.000
348	A	405	GLN	0	0.051	0.012	76.554	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	406	ALA	0	-0.044	-0.012	79.966	0.045	0.045	0.000	0.000	0.000	0.000
350	A	407	HIS	0	-0.051	-0.032	82.458	0.095	0.095	0.000	0.000	0.000	0.000
351	A	408	GLY	0	-0.011	0.000	82.827	0.013	0.013	0.000	0.000	0.000	0.000
352	A	409	ARG	1	0.778	0.885	78.651	3.971	3.971	0.000	0.000	0.000	0.000
353	A	410	ARG	1	0.826	0.884	73.902	4.280	4.280	0.000	0.000	0.000	0.000
354	A	411	LYS	1	0.895	0.934	72.269	4.381	4.381	0.000	0.000	0.000	0.000
355	A	412	PRO	0	-0.016	0.006	70.528	-0.029	-0.029	0.000	0.000	0.000	0.000
356	A	413	GLN	0	0.013	0.007	63.463	0.032	0.032	0.000	0.000	0.000	0.000
357	A	414	ILE	0	-0.017	-0.024	65.694	0.002	0.002	0.000	0.000	0.000	0.000
358	A	415	ILE	0	-0.021	0.001	59.542	0.002	0.002	0.000	0.000	0.000	0.000
359	A	416	CYS	0	-0.068	-0.040	61.828	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	417	TYR	0	0.003	-0.025	55.807	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	418	PRO	0	0.068	0.019	56.357	0.028	0.028	0.000	0.000	0.000	0.000
362	A	419	GLU	-1	-0.937	-0.958	52.969	-6.146	-6.146	0.000	0.000	0.000	0.000
363	A	420	THR	0	-0.005	-0.006	53.934	-0.155	-0.155	0.000	0.000	0.000	0.000
364	A	421	GLY	0	0.032	0.019	55.452	0.115	0.115	0.000	0.000	0.000	0.000
365	A	422	HIS	0	-0.089	-0.047	57.234	0.007	0.007	0.000	0.000	0.000	0.000
366	A	423	TYR	0	-0.020	-0.012	55.372	0.033	0.033	0.000	0.000	0.000	0.000
367	A	424	ILE	0	-0.007	0.002	54.709	-0.127	-0.127	0.000	0.000	0.000	0.000
368	A	425	GLU	-1	-0.797	-0.873	51.977	-5.828	-5.828	0.000	0.000	0.000	0.000
369	A	426	PRO	0	-0.005	-0.017	50.852	0.005	0.005	0.000	0.000	0.000	0.000
370	A	427	PRO	0	0.021	0.007	47.949	-0.065	-0.065	0.000	0.000	0.000	0.000
371	A	428	TYR	0	-0.009	-0.020	43.847	-0.062	-0.062	0.000	0.000	0.000	0.000
372	A	429	PHE	0	-0.005	0.022	45.182	-0.125	-0.125	0.000	0.000	0.000	0.000
373	A	430	PRO	0	0.022	0.031	44.882	0.055	0.055	0.000	0.000	0.000	0.000
374	A	431	LEU	0	-0.003	0.000	46.794	0.129	0.129	0.000	0.000	0.000	0.000
375	A	432	CYS	0	-0.053	-0.015	49.175	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	433	ARG	1	0.877	0.901	47.908	6.602	6.602	0.000	0.000	0.000	0.000
377	A	434	ALA	0	0.037	0.012	52.703	0.146	0.146	0.000	0.000	0.000	0.000
378	A	435	SER	0	-0.002	0.028	53.631	-0.061	-0.061	0.000	0.000	0.000	0.000
379	A	443	PRO	0	0.016	0.004	57.444	0.006	0.006	0.000	0.000	0.000	0.000
380	A	444	ILE	0	-0.028	-0.014	59.363	0.071	0.071	0.000	0.000	0.000	0.000
381	A	445	ILE	0	-0.004	0.002	56.653	-0.117	-0.117	0.000	0.000	0.000	0.000
382	A	446	TRP	0	-0.040	-0.043	55.274	0.146	0.146	0.000	0.000	0.000	0.000
383	A	447	GLY	0	-0.004	0.003	56.431	0.086	0.086	0.000	0.000	0.000	0.000
384	A	448	GLY	0	-0.026	-0.015	54.211	-0.072	-0.072	0.000	0.000	0.000	0.000
385	A	449	GLU	-1	-0.783	-0.867	49.847	-6.424	-6.424	0.000	0.000	0.000	0.000
386	A	450	PRO	0	0.005	-0.004	45.997	0.008	0.008	0.000	0.000	0.000	0.000
387	A	451	ARG	1	0.865	0.930	44.205	7.078	7.078	0.000	0.000	0.000	0.000
388	A	452	ALA	0	0.034	0.027	47.165	0.006	0.006	0.000	0.000	0.000	0.000
389	A	453	HIS	0	0.062	0.032	50.821	0.101	0.101	0.000	0.000	0.000	0.000
390	A	454	ALA	0	-0.004	0.002	46.893	0.048	0.048	0.000	0.000	0.000	0.000
391	A	455	MET	0	-0.035	-0.023	44.618	0.035	0.035	0.000	0.000	0.000	0.000
392	A	456	ALA	0	0.029	0.020	49.633	0.069	0.069	0.000	0.000	0.000	0.000
393	A	457	GLN	0	-0.018	-0.013	49.558	0.166	0.166	0.000	0.000	0.000	0.000
394	A	458	VAL	0	-0.021	-0.012	46.951	0.053	0.053	0.000	0.000	0.000	0.000
395	A	459	ASP	-1	-0.815	-0.873	50.185	-5.821	-5.821	0.000	0.000	0.000	0.000
396	A	460	ALA	0	0.043	0.026	53.289	0.088	0.088	0.000	0.000	0.000	0.000
397	A	461	TRP	0	-0.015	-0.030	50.959	0.164	0.164	0.000	0.000	0.000	0.000
398	A	462	LYS	1	0.895	0.950	49.637	6.359	6.359	0.000	0.000	0.000	0.000
399	A	463	GLN	0	-0.052	-0.021	55.130	0.184	0.184	0.000	0.000	0.000	0.000
400	A	464	LEU	0	-0.002	-0.001	57.131	0.107	0.107	0.000	0.000	0.000	0.000
401	A	465	GLN	0	-0.001	-0.002	52.975	0.072	0.072	0.000	0.000	0.000	0.000
402	A	466	THR	0	-0.012	-0.016	57.797	0.063	0.063	0.000	0.000	0.000	0.000
403	A	467	PHE	0	-0.003	-0.009	59.987	0.106	0.106	0.000	0.000	0.000	0.000
404	A	468	PHE	0	0.004	-0.008	60.988	0.109	0.109	0.000	0.000	0.000	0.000
405	A	469	HIS	0	0.030	0.014	58.012	0.175	0.175	0.000	0.000	0.000	0.000
406	A	470	LYS	1	0.876	0.954	62.904	4.820	4.820	0.000	0.000	0.000	0.000
407	A	471	HIS	0	-0.062	-0.039	65.340	0.143	0.143	0.000	0.000	0.000	0.000
408	A	472	LEU	0	-0.010	0.020	64.958	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ARG)